[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C23H27NO5S2 — CID 55394563

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC(C)CN(C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H27NO5S2/c1-17(2)14-24(19-12-13-31(27,28)16-19)22(25)15-29-23(26)11-9-20-8-10-21(30-20)18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3/b11-9+
InChIKeyNYUBIPMTPWUZIY-PKNBQFBNSA-N
MW461.61 g/mol
LogP3.64
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 55394563) has the molecular formula C23H27NO5S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID55394563
Molecular FormulaC23H27NO5S2
Molecular Weight461.61 g/mol
Exact Mass461.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC(C)CN(C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H27NO5S2/c1-17(2)14-24(19-12-13-31(27,28)16-19)22(25)15-29-23(26)11-9-20-8-10-21(30-20)18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3/b11-9+
InChIKeyNYUBIPMTPWUZIY-PKNBQFBNSA-N
XLogP3.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4239390
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 5109746
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 3691972
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 40820753
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 55394563) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CC(C)CN(C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is NYUBIPMTPWUZIY-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27NO5S2/c1-17(2)14-24(19-12-13-31(27,28)16-19)22(25)15-29-23(26)11-9-20-8-10-21(30-20)18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3/b11-9+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 461.61 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 55394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).